(1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one

C8H12N2OS — CID 142948188

IUPAC(1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one
SMILESC=N/C(=C\S)C(=O)/C=C/N(C)C
InChIInChI=1S/C8H12N2OS/c1-9-7(6-12)8(11)4-5-10(2)3/h4-6,12H,1H2,2-3H3/b5-4+,7-6-
InChIKeyLFDRRPVOZMCSBN-DEQVHDEQSA-N
MW184.26 g/mol
LogP1.10
Rot. Bonds4

About (1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one

(1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one (PubChem CID 142948188) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is (1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one
PubChem CID142948188
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name(1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one
SMILESC=N/C(=C\S)C(=O)/C=C/N(C)C
InChIInChI=1S/C8H12N2OS/c1-9-7(6-12)8(11)4-5-10(2)3/h4-6,12H,1H2,2-3H3/b5-4+,7-6-
InChIKeyLFDRRPVOZMCSBN-DEQVHDEQSA-N
XLogP1.10
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione
CID 57279560
methyl 5-(dimethylamino)-2-methoxyimino-3-oxopent-4-enoate
CID 54214825
N-[(Z)-4-(dimethylamino)but-3-en-2-ylidene]formamide
CID 143899645
(E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one
CID 178161838
(3E,5Z)-6-(dimethylamino)-4-methylhexa-1,3,5-trien-2-ol
CID 166800297
(Z)-1-(dimethylamino)-5-methylhex-1-en-3-one
CID 131248590
(E)-1-cyclobutyl-3-(dimethylamino)prop-2-en-1-one
CID 131242801
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
(E)-1-(dimethylamino)-4-methylhex-1-en-3-one
CID 130511571
(E)-3-(dimethylamino)-1-[(4R,5R)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 54754006
ethenyl(methyl)carbamothioic S-acid
CID 87914142
(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116

Frequently Asked Questions

What is the IUPAC name of (1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one?
The IUPAC name of (1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one (CID 142948188) is (1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one.
What is the SMILES notation for (1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one?
The canonical SMILES for (1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one is C=N/C(=C\S)C(=O)/C=C/N(C)C.
What is the InChIKey of (1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one?
The InChIKey is LFDRRPVOZMCSBN-DEQVHDEQSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-9-7(6-12)8(11)4-5-10(2)3/h4-6,12H,1H2,2-3H3/b5-4+,7-6-.
What are the key properties of (1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one?
(1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one has a molecular weight of 184.26 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E)-5-(dimethylamino)-2-(methylideneamino)-1-sulfanylpenta-1,4-dien-3-one is sourced from PubChem (CID 142948188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).